USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 76 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.284 (180deg=-0.284) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.067 -0.414 -1.083 1.00 0.00 N ATOM 2 CA GLY A 1 -12.274 -1.666 -1.741 1.00 0.00 C ATOM 3 C GLY A 1 -10.945 -2.310 -2.066 1.00 0.00 C ATOM 4 O GLY A 1 -10.860 -3.513 -2.269 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.987 0.020 -0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.861 -2.328 -1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.846 -1.514 -2.656 1.00 0.00 H new ATOM 8 N VAL A 2 -9.896 -1.498 -2.105 1.00 0.00 N ATOM 9 CA VAL A 2 -8.565 -1.982 -2.392 1.00 0.00 C ATOM 10 C VAL A 2 -7.481 -1.126 -1.701 1.00 0.00 C ATOM 11 O VAL A 2 -7.179 0.005 -2.114 1.00 0.00 O ATOM 12 CB VAL A 2 -8.293 -2.165 -3.938 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.508 -0.882 -4.730 1.00 0.00 C ATOM 14 CG2 VAL A 2 -6.896 -2.730 -4.189 1.00 0.00 C ATOM 0 H VAL A 2 -9.950 -0.493 -1.939 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.504 -2.982 -1.962 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.028 -2.885 -4.298 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.307 -1.068 -5.785 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.539 -0.549 -4.610 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.832 -0.110 -4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.737 -2.845 -5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.149 -2.048 -3.783 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.803 -3.701 -3.702 1.00 0.00 H new ATOM 103 N ARG A 8 7.860 -0.672 2.789 1.00 0.00 N ATOM 104 CA ARG A 8 9.241 -0.934 2.521 1.00 0.00 C ATOM 105 C ARG A 8 9.926 0.366 2.197 1.00 0.00 C ATOM 106 O ARG A 8 9.271 1.364 1.897 1.00 0.00 O ATOM 107 CB ARG A 8 9.369 -1.906 1.342 1.00 0.00 C ATOM 108 CG ARG A 8 8.565 -3.189 1.506 1.00 0.00 C ATOM 109 CD ARG A 8 8.947 -3.946 2.769 1.00 0.00 C ATOM 110 NE ARG A 8 8.057 -5.081 3.001 1.00 0.00 N ATOM 111 CZ ARG A 8 7.710 -5.556 4.204 1.00 0.00 C ATOM 112 NH1 ARG A 8 8.224 -5.030 5.318 1.00 0.00 N ATOM 113 NH2 ARG A 8 6.866 -6.569 4.289 1.00 0.00 N ATOM 0 HA ARG A 8 9.709 -1.387 3.395 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.046 -1.401 0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.420 -2.163 1.209 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.502 -2.949 1.535 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.724 -3.829 0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.975 -4.299 2.686 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.909 -3.272 3.624 1.00 0.00 H new ATOM 0 HE ARG A 8 7.669 -5.549 2.182 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.888 -4.258 5.258 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.952 -5.400 6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.482 -6.985 3.441 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.598 -6.935 5.203 1.00 0.00 H new ATOM 127 N ARG A 9 11.229 0.355 2.246 1.00 0.00 N ATOM 128 CA ARG A 9 12.008 1.544 1.970 1.00 0.00 C ATOM 129 C ARG A 9 12.056 1.786 0.488 1.00 0.00 C ATOM 130 O ARG A 9 12.803 1.132 -0.240 1.00 0.00 O ATOM 131 CB ARG A 9 13.417 1.459 2.555 1.00 0.00 C ATOM 132 CG ARG A 9 13.432 1.333 4.061 1.00 0.00 C ATOM 133 CD ARG A 9 14.832 1.454 4.624 1.00 0.00 C ATOM 134 NE ARG A 9 15.732 0.385 4.181 1.00 0.00 N ATOM 135 CZ ARG A 9 17.044 0.358 4.433 1.00 0.00 C ATOM 136 NH1 ARG A 9 17.637 1.402 4.997 1.00 0.00 N ATOM 137 NH2 ARG A 9 17.763 -0.699 4.094 1.00 0.00 N ATOM 0 H ARG A 9 11.784 -0.469 2.476 1.00 0.00 H new ATOM 0 HA ARG A 9 11.518 2.387 2.457 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.932 0.602 2.120 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.977 2.348 2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.798 2.105 4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.007 0.372 4.349 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.251 2.417 4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.780 1.447 5.713 1.00 0.00 H new ATOM 0 HE ARG A 9 15.332 -0.386 3.647 1.00 0.00 H new ATOM 0 HH11 ARG A 9 17.091 2.229 5.240 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.639 1.378 5.188 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.316 -1.495 3.639 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.764 -0.718 4.287 1.00 0.00 H new ATOM 151 N GLY A 10 11.230 2.687 0.050 1.00 0.00 N ATOM 152 CA GLY A 10 11.123 3.009 -1.331 1.00 0.00 C ATOM 153 C GLY A 10 9.754 2.663 -1.845 1.00 0.00 C ATOM 154 O GLY A 10 9.240 3.311 -2.761 1.00 0.00 O ATOM 0 H GLY A 10 10.606 3.223 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.316 4.071 -1.479 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.879 2.465 -1.897 1.00 0.00 H new ATOM 158 N VAL A 11 9.145 1.667 -1.240 1.00 0.00 N ATOM 159 CA VAL A 11 7.841 1.195 -1.658 1.00 0.00 C ATOM 160 C VAL A 11 6.882 1.237 -0.471 1.00 0.00 C ATOM 161 O VAL A 11 6.849 0.312 0.357 1.00 0.00 O ATOM 162 CB VAL A 11 7.892 -0.257 -2.237 1.00 0.00 C ATOM 163 CG1 VAL A 11 6.540 -0.665 -2.818 1.00 0.00 C ATOM 164 CG2 VAL A 11 8.990 -0.406 -3.287 1.00 0.00 C ATOM 0 H VAL A 11 9.538 1.162 -0.446 1.00 0.00 H new ATOM 0 HA VAL A 11 7.492 1.853 -2.454 1.00 0.00 H new ATOM 0 HB VAL A 11 8.128 -0.926 -1.409 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.605 -1.679 -3.213 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.782 -0.628 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.267 0.020 -3.620 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.995 -1.428 -3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.804 0.285 -4.109 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.957 -0.182 -2.837 1.00 0.00 H new ATOM 253 N ARG A 17 -7.831 2.679 -1.631 1.00 0.00 N ATOM 254 CA ARG A 17 -9.135 2.934 -2.160 1.00 0.00 C ATOM 255 C ARG A 17 -10.107 2.141 -1.348 1.00 0.00 C ATOM 256 O ARG A 17 -9.734 1.138 -0.748 1.00 0.00 O ATOM 257 CB ARG A 17 -9.254 2.497 -3.613 1.00 0.00 C ATOM 258 CG ARG A 17 -8.363 3.226 -4.590 1.00 0.00 C ATOM 259 CD ARG A 17 -8.691 2.789 -5.999 1.00 0.00 C ATOM 260 NE ARG A 17 -7.914 3.492 -7.010 1.00 0.00 N ATOM 261 CZ ARG A 17 -7.930 3.188 -8.313 1.00 0.00 C ATOM 262 NH1 ARG A 17 -8.676 2.172 -8.753 1.00 0.00 N ATOM 263 NH2 ARG A 17 -7.200 3.888 -9.166 1.00 0.00 N ATOM 0 HA ARG A 17 -9.332 4.005 -2.115 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.032 1.431 -3.672 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.290 2.625 -3.928 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.502 4.303 -4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.316 3.018 -4.368 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.512 1.718 -6.092 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.752 2.953 -6.186 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.321 4.264 -6.706 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.234 1.627 -8.096 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.688 1.941 -9.746 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.624 4.660 -8.831 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.213 3.655 -10.159 1.00 0.00 H new ATOM 277 N ARG A 18 -11.332 2.560 -1.340 1.00 0.00 N ATOM 278 CA ARG A 18 -12.365 1.885 -0.577 1.00 0.00 C ATOM 279 C ARG A 18 -12.803 0.636 -1.308 1.00 0.00 C ATOM 280 O ARG A 18 -13.767 0.646 -2.080 1.00 0.00 O ATOM 281 CB ARG A 18 -13.536 2.832 -0.300 1.00 0.00 C ATOM 282 CG ARG A 18 -13.112 4.109 0.417 1.00 0.00 C ATOM 283 CD ARG A 18 -12.406 3.785 1.720 1.00 0.00 C ATOM 284 NE ARG A 18 -11.862 4.969 2.375 1.00 0.00 N ATOM 285 CZ ARG A 18 -11.209 4.957 3.546 1.00 0.00 C ATOM 286 NH1 ARG A 18 -11.037 3.811 4.214 1.00 0.00 N ATOM 287 NH2 ARG A 18 -10.713 6.086 4.031 1.00 0.00 N ATOM 0 H ARG A 18 -11.657 3.377 -1.857 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.965 1.584 0.391 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.016 3.094 -1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.281 2.313 0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.451 4.690 -0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.987 4.728 0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.105 3.291 2.394 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.598 3.079 1.525 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.987 5.868 1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.404 2.939 3.833 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.539 3.809 5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.829 6.958 3.514 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.215 6.083 4.921 1.00 0.00 H new